α- And β-cyclodextrin Complexes With N-alkyl Carboxylic Acids And N-alkyl P-hydroxy Benzoates. A Molecular Mechanics Study Of 1:1 And 1:2 Associations
- Lino A.C.S.
- Takahata Y.
- Jaime C.
DOIAbstract
Molecular mechanics (MM) methods were employed to evaluate stabilization upon formation of inclusion compounds between two different guest molecules and α- and β-cyclodextrins (CDs) for two different stoichiometries 1:1 and 1:2. The two guest molecules studied were n-alkyl carboxylic acids and n-alkyl p-hydroxy benzoates with variety of chain lengths. The computed stability for the inclusion compounds between α-CDs and n-alkyl carboxylic acids reproduced experimental data reported in the literature. The transition between 1:1/1:2 complexes occurred at an alkyl chain length of nC = 9. It was previously demonstrated by diffusion coefficients measures that a stable 1:2 stoichiometry inclusion compound could be formed between n-alkyl p-hydroxy ...
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